Pressure-stabilized high-energy-density material YN10

Wencheng Lu; Kun Hao; Siyu Liu; Jian Lv; Mi Zhou; Pengyue Gao

doi:10.1088/1361-648X/ac48c0

Pressure-stabilized high-energy-density material YN₁₀

J Phys Condens Matter. 2022 Jan 20;34(13). doi: 10.1088/1361-648X/ac48c0.

Authors

Wencheng Lu¹, Kun Hao¹, Siyu Liu¹, Jian Lv¹, Mi Zhou¹, Pengyue Gao¹

Affiliation

¹ State Key Laboratory of Superhard Materials & Innovation Center for Computational Physics Methods and Software, College of Physics, Jilin University, Changchun 130012, People's Republic of China.

PMID: 34991087
DOI: 10.1088/1361-648X/ac48c0

Abstract

Polynitrogen compounds have been intensively studied for potential applications as high energy density materials, especially in energy and military fields. Here, using the swarm intelligence algorithm in combination with first-principles calculations, we systematically explored the variable stoichiometries of yttrium-nitrogen compounds on the nitrogen-rich regime at high pressure, where a new stable phase of YN₁₀adoptingI4/msymmetry was discovered at the pressure of 35 GPa and showed metallic character from the analysis of electronic properties. In YN₁₀, all the nitrogen atoms weresp²-hybridized in the form of N₅ring. Furthermore, the gravimetric and volumetric energy densities were estimated to be 3.05 kJ g^-1and 9.27 kJ cm^-1respectively. Particularly, the calculated detonation velocity and pressure of YN₁₀(12.0 km s^-1, 82.7 GPa) was higher than that of TNT (6.9 km s^-1, 19.0 GPa) and HMX (9.1 km s^-1, 39.3 GPa), making it a potential candidate as a high-energy-density material.

Keywords: high energy density material; metal nitrides; structure prediction.